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All results from a given calculation for C3H6O2 (1,3-Dioxolane)

using model chemistry: BLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 3 yes C1 1A

Conformer 1 (C2)

Jump to S1C2 S1C3
Vibrational Frequencies calculated at BLYP/STO-3G
Rotational Constants (cm-1) from geometry optimized at BLYP/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at BLYP/STO-3G
Rotational Constants (cm-1) from geometry optimized at BLYP/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-264.739776
Energy at 298.15K-264.747755
Nuclear repulsion energy185.501724
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at BLYP/STO-3G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3286 3040 12.73      
2 A 3275 3030 0.11      
3 A 3245 3002 5.21      
4 A 3150 2914 25.80      
5 A 3147 2911 8.36      
6 A 3016 2790 52.41      
7 A 1615 1494 0.76      
8 A 1605 1485 0.16      
9 A 1588 1469 6.70      
10 A 1431 1324 3.44      
11 A 1361 1259 1.66      
12 A 1323 1224 4.06      
13 A 1264 1170 0.42      
14 A 1227 1135 2.05      
15 A 1226 1134 0.36      
16 A 1121 1037 0.27      
17 A 1118 1034 12.85      
18 A 1059 980 20.88      
19 A 1057 978 32.00      
20 A 947 876 0.35      
21 A 941 870 2.80      
22 A 883 817 29.71      
23 A 845 782 0.39      
24 A 701 648 1.28      
25 A 666 616 1.21      
26 A 299 277 7.81      
27 A 125 116 2.66      

Unscaled Zero Point Vibrational Energy (zpe) 20758.6 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 19205.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at BLYP/STO-3G
ABC
0.24413 0.22287 0.13063

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.634 1.237 -0.728
H2 -1.307 1.190 1.063
C3 -0.976 0.801 0.063
H4 -1.634 -1.235 -0.729
H5 -1.309 -1.189 1.062
C6 -0.977 -0.799 0.062
O7 0.437 1.206 -0.243
O8 0.436 -1.206 -0.243
H9 2.205 -0.001 -0.244
H10 1.291 -0.000 1.359
C11 1.187 -0.001 0.227

Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 O7 O8 H9 H10 C11
H11.82091.11702.47163.03212.28072.12713.23834.06233.79993.2242
H21.82091.12303.03282.37912.25112.17903.23803.93182.87262.8867
C31.11701.12302.28102.25121.60001.50202.47293.29492.73162.3121
H42.47163.03282.28101.82091.11703.23812.12704.06173.80043.2240
H53.03212.37912.25121.82091.12303.23862.17923.93232.87402.8873
C62.28072.25111.60001.11701.12302.47301.50213.29502.73232.3123
O72.12712.17901.50203.23813.23862.47302.41212.14062.17991.4960
O83.23833.23802.47292.12702.17921.50212.41212.14022.18021.4957
H94.06233.93183.29494.06173.93233.29502.14062.14021.84581.1220
H103.79992.87262.73163.80042.87402.73232.17992.18021.84581.1375
C113.22422.88672.31213.22402.88732.31231.49601.49571.12201.1375

picture of 1,3-Dioxolane state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C2 36.885 C1 O5 C3 17.582
C2 C3 O5 82.399 C2 C3 H9 116.839
C2 C3 H10 85.594 C3 C2 O4 39.499
C3 C2 H8 39.262 C3 C2 H11 49.065
O4 C1 O5 36.894 O4 C1 H6 26.802
O4 C1 H7 89.193 O4 C2 H8 39.485
O4 C2 H11 65.947 O5 C1 H6 18.259
O5 C1 H7 75.500 O5 C3 H9 88.217
O5 C3 H10 69.685 H6 C1 H7 68.155
H8 C2 H11 27.509 H9 C3 H10 34.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.081      
2 H 0.069      
3 C -0.064      
4 H 0.081      
5 H 0.069      
6 C -0.064      
7 O -0.167      
8 O -0.167      
9 H 0.085      
10 H 0.059      
11 C 0.018      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.874 -0.000 0.863 1.228
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.960 -0.003 0.587
y -0.003 -30.907 0.001
z 0.587 0.001 -27.430
Traceless
 xyz
x 4.208 -0.003 0.587
y -0.003 -4.712 0.001
z 0.587 0.001 0.504
Polar
3z2-r21.007
x2-y25.946
xy-0.003
xz0.587
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.283 -0.000 0.073
y -0.000 3.027 0.000
z 0.073 0.000 2.618


<r2> (average value of r2) Å2
<r2> 98.942
(<r2>)1/2 9.947